4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine

C20H38I2O8 — CID 161463038

IUPAC4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine
SMILESCCC1CC(COC)OC(C)(C)O1.COCC1CC(CC(=O)O)OC(C)(C)O1.II
InChIInChI=1S/C10H18O5.C10H20O3.I2/c1-10(2)14-7(5-9(11)12)4-8(15-10)6-13-3;1-5-8-6-9(7-11-4)13-10(2,3)12-8;1-2/h7-8H,4-6H2,1-3H3,(H,11,12);8-9H,5-7H2,1-4H3;
InChIKeyWCBKTQNNFXRLQU-UHFFFAOYSA-N
MW660.32 g/mol
LogP4.74
Rot. Bonds7

About 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine

4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine (PubChem CID 161463038) has the molecular formula C20H38I2O8 and a molecular weight of 660.32 g/mol. Its IUPAC name is 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine.

Molecular Properties

Compound Name4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine
PubChem CID161463038
Molecular FormulaC20H38I2O8
Molecular Weight660.32 g/mol
Exact Mass660.07
IUPAC Name4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine
SMILESCCC1CC(COC)OC(C)(C)O1.COCC1CC(CC(=O)O)OC(C)(C)O1.II
InChIInChI=1S/C10H18O5.C10H20O3.I2/c1-10(2)14-7(5-9(11)12)4-8(15-10)6-13-3;1-5-8-6-9(7-11-4)13-10(2,3)12-8;1-2/h7-8H,4-6H2,1-3H3,(H,11,12);8-9H,5-7H2,1-4H3;
InChIKeyWCBKTQNNFXRLQU-UHFFFAOYSA-N
XLogP4.74
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine?
The IUPAC name of 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine (CID 161463038) is 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine.
What is the SMILES notation for 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine?
The canonical SMILES for 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine is CCC1CC(COC)OC(C)(C)O1.COCC1CC(CC(=O)O)OC(C)(C)O1.II.
What is the InChIKey of 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine?
The InChIKey is WCBKTQNNFXRLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C10H20O3.I2/c1-10(2)14-7(5-9(11)12)4-8(15-10)6-13-3;1-5-8-6-9(7-11-4)13-10(2,3)12-8;1-2/h7-8H,4-6H2,1-3H3,(H,11,12);8-9H,5-7H2,1-4H3;.
What are the key properties of 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine?
4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine has a molecular weight of 660.32 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine is sourced from PubChem (CID 161463038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).